“Drunk and honest”: TREX CHAMP QMC package presented by the Computational Chemical Physics (CCP) group at University of Twente
Do you want to know how exascale is used in leveraging stochastic electronic structures systems? Or do you want to know what CHAMP can do for you? The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo package for electronic structure calculations of molecular systems, one of TREX QMC software codes.
On June 13th, Stuart Shepard, a postdoctoral researcher at the Computational Chemical Physics (CCP) group of the University of Twente presented the TREX poster “Drunk and honest: random electrons for accurate excited states and molecular dynamics” at the MESA+ Meeting, which was held at the Kinepolis cinema in Enschede. The programme included lectures given by scientists of MESA+, internationally renowned scientists, networking- and parallel sessions, and the MESA+ poster competition.
Picture at UT - Jan Beerens; Jacopo Cocomello; Dr. Edgar Josué Landinez Borda; Dr. Ravindra Shinde and Dr. Stuart Shepard, the picture was taken by Carmen Schoemaker.
CCP is focusing on the theory and simulation of physical phenomena which span wide spatial and dynamical scales, from photoexcitation's of electrons to the dynamics of structure formation of biomolecular systems. Their methodology ranges from electronic structure theory and quantum Monte Carlo approaches to coarse grain molecular and Brownian dynamics. Using similar methods, the group also investigates the flow properties of soft matter. Their activities encompass both practical problems and the development of novel computational methods.
The CCP TREX team also presented TREX at the PSI-K Conference held on 22–25 August 2022 in the SwissTech Convention Center at EPFL in Lausanne (Switzerland).
Edgar Landinez Borda, a postdoctoral researcher at the University of Twente, presented the TREX poster “Leveraging stochastic electronic structure methods at the exascale” and Ravindra Shinde, a research scientist presented the TREX poster “Championing stochastic electronic structure methods with CHAMP”. All are supervised by Professor Claudia Filippi, TREX Coordinator.